Subject: Re: CCL:Z-Matrix

From: "William F. Polik" <[email-masked]>
Date: Thu, 17 Jan 2002 09:15:53 -0800

At 04:49 AM 1/16/02, Iain Wallace <[email-masked]> wrote:
>I was wondering if any one knew of a free program that
>can generate Z-matrix interactively. I want to be able to choose the atoms 
>and how they are connected.

WebMO offers an integrated Z-matrix editor that allows you full control 
over the the order of the atoms, as well as how each atom is specified in 
terms of previously defined atoms.

To test the WebMO Z-matrix editor, visit the WebMO Working Demo at
      http://pople.chem.hope.edu/~webmo/cgi-bin/login.cgi
Login with Username = "guest" and Password = "guest" (no quotes).  At the 
Job Manager screen , click "Create New Job".  After the Build Molecule 
screen loads, click "Open Editor" and draw a molecule.  While still in the 
Editor, choose "Tools: Z-Matrix".  In the Z-matrix editor, you can view the 
default Z-matrix that has automatically been created.  You can also 
"ReOrder" the atoms, and well as "ReConnect" them (specify how each atom is 
defined).  To obtain the Z-matrix in Gaussian, MOPAC, or GAMESS format, 
close the Editor and continue through the "Choose Engine" and "Job Options" 
screens.  In the Job Option screen, be sure to check "Preview Input File", 
> from which you can cut-and-paste the Z-matrix into whatever application you 
wish (or click "Submit Job" to run it).

Two other programs that offer Z-matrix editing at Molden and GaussView.

Will Polik
[email-masked]